# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:01:08 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: trimethylplumbanylium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Pb+](C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PBM  PBM  'trimethylplumbanylium    '  ligand  13  4  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PBM  PB   PB  PB    1   1.198   9.5503  -17.1369  13.4567
 PBM  C1   C   CH3   0  -0.937  10.4552  -16.5893  15.3942
 PBM  C2   C   CH3   0  -0.935   7.7121  -18.3578  13.4367
 PBM  C3   C   CH3   0  -0.935  10.4893  -16.4595  11.5798
 PBM  H11  H   HCH3  0   0.287  11.2780  -15.9030  15.2219
 PBM  H12  H   HCH3  0   0.290   9.6812  -16.1322  16.0058
 PBM  H13  H   HCH3  0   0.291  10.8054  -17.5073  15.8613
 PBM  H21  H   HCH3  0   0.287   7.3761  -18.4845  12.4127
 PBM  H22  H   HCH3  0   0.292   7.9549  -19.3163  13.8904
 PBM  H23  H   HCH3  0   0.291   6.9647  -17.8420  14.0350
 PBM  H31  H   HCH3  0   0.287  10.0259  -16.9698  10.7415
 PBM  H32  H   HCH3  0   0.293  10.3324  -15.3846  11.5138
 PBM  H33  H   HCH3  0   0.291  11.5526  -16.6776  11.6377

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PBM  PB  C1   single  2.207  0.020  2.207
 PBM  PB  C2   single  2.207  0.020  2.207
 PBM  PB  C3   single  2.205  0.020  2.205
 PBM  C1  H11  single  0.970  0.020  1.090
 PBM  C1  H12  single  0.970  0.020  1.090
 PBM  C1  H13  single  0.970  0.020  1.090
 PBM  C2  H21  single  0.970  0.020  1.090
 PBM  C2  H22  single  0.970  0.020  1.090
 PBM  C2  H23  single  0.970  0.020  1.090
 PBM  C3  H31  single  0.970  0.020  1.090
 PBM  C3  H32  single  0.970  0.020  1.090
 PBM  C3  H33  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PBM  C3   PB  C2   121.12  3.000
 PBM  C3   PB  C1   119.76  3.000
 PBM  C2   PB  C1   119.12  3.000
 PBM  H13  C1  H12  110.02  3.000
 PBM  H13  C1  H11  110.96  3.000
 PBM  H12  C1  H11  111.30  3.000
 PBM  H13  C1  PB   107.43  3.000
 PBM  H12  C1  PB   107.83  3.000
 PBM  H11  C1  PB   109.17  3.000
 PBM  H23  C2  H22  109.99  3.000
 PBM  H23  C2  H21  111.21  3.000
 PBM  H22  C2  H21  111.08  3.000
 PBM  H23  C2  PB   107.77  3.000
 PBM  H22  C2  PB   107.33  3.000
 PBM  H21  C2  PB   109.33  3.000
 PBM  H33  C3  H32  110.03  3.000
 PBM  H33  C3  H31  111.37  3.000
 PBM  H32  C3  H31  110.86  3.000
 PBM  H33  C3  PB   108.03  3.000
 PBM  H32  C3  PB   107.07  3.000
 PBM  H31  C3  PB   109.34  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PBM  Var_01  H21  C2  PB  C1   176.82  30.0  3
 PBM  Var_02  H31  C3  PB  C1   169.43  30.0  3
 PBM  Var_03  H11  C1  PB  C2  -173.72  30.0  3

